ethyl 3-[7-(carbamoylmethoxy)-4,8-dimethyl-2-oxo-2H-chromen-3-yl]propanoate

• ChemBase编号: 198039
• 分子式: C18H21NO6
• 平均质量: 347.36244
• 单一同位素质量: 347.1368874
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)N)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)N
• InChI: InChI=1S/C18H21NO6/c1-4-23-16(21)8-6-13-10(2)12-5-7-14(24-9-15(19)20)11(3)17(12)25-18(13)22/h5,7H,4,6,8-9H2,1-3H3,(H2,19,20)
• InChIKey: ILTJBTZXUWTWQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[7-(carbamoylmethoxy)-4,8-dimethyl-2-oxo-2H-chromen-3-yl]propanoate
• IUPAC传统名: ethyl 3-[7-(carbamoylmethoxy)-4,8-dimethyl-2-oxochromen-3-yl]propanoate

登记号

• PubChem SID: 164253949
• PubChem CID: 907650

理论计算性质

• Acid pKa: 15.091253
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.576693
• LogD (pH = 7.4): 1.576693
• Log P: 1.576693
• 摩尔折射率: 89.984 cm^3
• 极化性: 34.909744 Å^3
• 极化表面积: 104.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds